4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

C18H17ClFN5 — CID 163302543

IUPAC4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1c(F)cccc1Cl)N1CCCn2ncc(-c3[nH]ncc3C)c21
InChIInChI=1S/C18H17ClFN5/c1-11-9-21-23-17(11)13-10-22-25-8-4-7-24(18(13)25)12(2)16-14(19)5-3-6-15(16)20/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,21,23)
InChIKeyWSJIQWITLGYPMA-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.26
Rot. Bonds3

About 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (PubChem CID 163302543) has the molecular formula C18H17ClFN5 and a molecular weight of 357.82 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
PubChem CID163302543
Molecular FormulaC18H17ClFN5
Molecular Weight357.82 g/mol
Exact Mass357.12
IUPAC Name4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1c(F)cccc1Cl)N1CCCn2ncc(-c3[nH]ncc3C)c21
InChIInChI=1S/C18H17ClFN5/c1-11-9-21-23-17(11)13-10-22-25-8-4-7-24(18(13)25)12(2)16-14(19)5-3-6-15(16)20/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,21,23)
InChIKeyWSJIQWITLGYPMA-UHFFFAOYSA-N
XLogP4.26
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-1-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-2,3-dihydroindole
CID 117739260
3-(2-chlorophenyl)-6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 23433788
N-[2-(2-chlorophenyl)-6-(2-pyrrolidin-1-ylethyl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 44519857
5-[(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
CID 71110740
2-(2-Chloro-6-fluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 121363467
5-(4-Chlorophenyl)-7-(1-fluorobutyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine
CID 136477790
2-[2-[(2-Chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1,3-dihydroisoindole
CID 140266135
4-[2-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine
CID 145744986
6-[2-(2-chloro-4-fluorophenyl)-4-fluoropyrrolidin-1-yl]-2-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
CID 145745101
4-[2-(4-chloro-2-fluorophenyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine
CID 145745120
4-[2-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine
CID 145745124
4-[2-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-6-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-1,3,5-triazin-2-amine
CID 145745149

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (CID 163302543) is 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is C=C(c1c(F)cccc1Cl)N1CCCn2ncc(-c3[nH]ncc3C)c21.
What is the InChIKey of 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is WSJIQWITLGYPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5/c1-11-9-21-23-17(11)13-10-22-25-8-4-7-24(18(13)25)12(2)16-14(19)5-3-6-15(16)20/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,21,23).
What are the key properties of 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 357.82 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-fluorophenyl)ethenyl]-3-(4-methyl-1H-pyrazol-5-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163302543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).